(3R,4S)-1-(7-chloroquinolin-4-yl)-4-cyclopropylpyrrolidin-3-amine

• ChemBase ID: 478089
• Molecular Formular: C16H18ClN3
• Molecular Mass: 287.78722
• Monoisotopic Mass: 287.11892527
• SMILES: N1(c2c3c(cc(cc3)Cl)ncc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H18ClN3/c17-11-3-4-12-15(7-11)19-6-5-16(12)20-8-13(10-1-2-10)14(18)9-20/h3-7,10,13-14H,1-2,8-9,18H2/t13-,14+/m1/s1
• InChIKey: LJDMKRYYKBCMQH-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(7-chloroquinolin-4-yl)-4-cyclopropylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(7-chloroquinolin-4-yl)-4-cyclopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(7-chloroquinolin-4-yl)-4-cyclopropylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4588834
• LogD (pH = 7.4): 0.18700041
• Log P: 2.7413924
• Molar Refractivity: 81.4929 cm^3
• Polarizability: 32.914494 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.9
• LOG S: -2.77
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2